1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene

C62H122O7 — CID 175225173

IUPAC1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene
SMILESCCCCCCCCCCCCCC(OCCCCCCC)=C(COCOCOCC(OCCCCCCC)=C(CCCCCCCCCCCCC)OCCCCCCC)OCCCCCCC
InChIInChI=1S/C62H122O7/c1-7-13-19-25-27-29-31-33-35-37-43-49-59(66-51-45-39-21-15-9-3)61(68-53-47-41-23-17-11-5)55-63-57-65-58-64-56-62(69-54-48-42-24-18-12-6)60(67-52-46-40-22-16-10-4)50-44-38-36-34-32-30-28-26-20-14-8-2/h7-58H2,1-6H3
InChIKeyRJTHMKLGHWIFCU-UHFFFAOYSA-N
MW979.65 g/mol
LogP20.72
Rot. Bonds60

About 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene

1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene (PubChem CID 175225173) has the molecular formula C62H122O7 and a molecular weight of 979.65 g/mol. Its IUPAC name is 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene.

Molecular Properties

Compound Name1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene
PubChem CID175225173
Molecular FormulaC62H122O7
Molecular Weight979.65 g/mol
Exact Mass978.92
IUPAC Name1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene
SMILESCCCCCCCCCCCCCC(OCCCCCCC)=C(COCOCOCC(OCCCCCCC)=C(CCCCCCCCCCCCC)OCCCCCCC)OCCCCCCC
InChIInChI=1S/C62H122O7/c1-7-13-19-25-27-29-31-33-35-37-43-49-59(66-51-45-39-21-15-9-3)61(68-53-47-41-23-17-11-5)55-63-57-65-58-64-56-62(69-54-48-42-24-18-12-6)60(67-52-46-40-22-16-10-4)50-44-38-36-34-32-30-28-26-20-14-8-2/h7-58H2,1-6H3
InChIKeyRJTHMKLGHWIFCU-UHFFFAOYSA-N
XLogP20.72
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds60
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.65
LogP ≤ 520.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene
CID 175173935
2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene
CID 175225416
1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene
CID 175225369
1-(2,3-dipropoxydodec-2-enoxymethoxymethoxy)-2,3-dipropoxydodec-2-ene
CID 175164389
1-(2,3-diethoxyundec-2-enoxymethoxymethoxy)-2,3-diethoxyundec-2-ene
CID 175171345
1-[2,3-bis(pentylperoxy)non-2-enoxymethoxymethoxy]-2,3-bis(pentylperoxy)non-2-ene
CID 175169918
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
CID 166757816
6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
CID 175225279
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene?
The IUPAC name of 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene (CID 175225173) is 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene.
What is the SMILES notation for 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene?
The canonical SMILES for 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene is CCCCCCCCCCCCCC(OCCCCCCC)=C(COCOCOCC(OCCCCCCC)=C(CCCCCCCCCCCCC)OCCCCCCC)OCCCCCCC.
What is the InChIKey of 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene?
The InChIKey is RJTHMKLGHWIFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122O7/c1-7-13-19-25-27-29-31-33-35-37-43-49-59(66-51-45-39-21-15-9-3)61(68-53-47-41-23-17-11-5)55-63-57-65-58-64-56-62(69-54-48-42-24-18-12-6)60(67-52-46-40-22-16-10-4)50-44-38-36-34-32-30-28-26-20-14-8-2/h7-58H2,1-6H3.
What are the key properties of 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene?
1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene has a molecular weight of 979.65 g/mol, XLogP of 20.72, 60 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene is sourced from PubChem (CID 175225173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).